Vibrational Frequencies calculated at QCISD(T)/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3302 |
3179 |
|
|
|
|
| 2 |
A' |
3138 |
3021 |
|
|
|
|
| 3 |
A' |
1488 |
1433 |
|
|
|
|
| 4 |
A' |
1315 |
1266 |
|
|
|
|
| 5 |
A' |
1239 |
1193 |
|
|
|
|
| 6 |
A' |
930 |
895 |
|
|
|
|
| 7 |
A' |
547 |
527 |
|
|
|
|
| 8 |
A" |
787 |
758 |
|
|
|
|
| 9 |
A" |
628 |
605 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6686.5 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 6437.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.